5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 841275
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCCNC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C21H25ClN4O3/c1-13-8-17(9-14(2)20(13)22)28-12-18-11-19(25-29-18)21(27)23-6-5-7-26-16(4)10-15(3)24-26/h8-11H,5-7,12H2,1-4H3,(H,23,27)
• InChIKey: SJSQBSAYPANYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.533061
• LogD (pH = 7.4): 3.5360754
• Log P: 3.5361204
• 摩尔折射率: 124.5426 cm^3
• 极化性: 42.157505 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.34
• LOG S: -7.46
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8